material

Be12Ag

ID:

mp-12665

DOI:

10.17188/1189113


Tags: High pressure experimental phase Beryllium silver (12/1)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.112 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.112 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.10 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ag + Be
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 216.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 108.4
GaN (mp-804) <0 0 1> <1 0 0> 0.002 62.8
C (mp-48) <1 1 0> <1 1 0> 0.004 133.2
AlN (mp-661) <0 0 1> <1 0 0> 0.006 219.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.008 271.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.012 271.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.014 216.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.014 62.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.019 271.1
C (mp-48) <1 0 0> <1 0 0> 0.019 345.3
Si (mp-149) <1 0 0> <0 0 1> 0.020 271.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.022 310.7
SiC (mp-11714) <1 0 1> <1 1 0> 0.022 355.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.023 271.1
C (mp-48) <0 0 1> <1 0 0> 0.027 31.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.030 310.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.035 280.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.035 54.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.035 310.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.036 219.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.039 282.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.043 216.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.044 271.1
Mg (mp-153) <1 0 0> <1 1 0> 0.044 133.2
AlN (mp-661) <1 0 0> <1 1 0> 0.049 221.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.050 355.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.050 219.7
MgO (mp-1265) <1 1 1> <1 1 0> 0.051 310.7
BN (mp-984) <1 0 0> <1 0 1> 0.057 313.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.058 219.7
GaN (mp-804) <1 0 0> <1 1 0> 0.059 133.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.070 133.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.071 219.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.072 94.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.073 216.8
CdS (mp-672) <1 1 0> <1 0 1> 0.077 250.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.082 219.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.088 216.8
Mg (mp-153) <1 1 0> <1 0 0> 0.089 345.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.091 271.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.092 282.5
C (mp-48) <1 1 1> <1 1 0> 0.095 133.2
AlN (mp-661) <1 1 0> <1 0 1> 0.096 187.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.097 221.9
CdS (mp-672) <1 1 1> <1 0 1> 0.099 313.2
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.101 313.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.107 108.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.108 221.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.109 88.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
226 49 49 0 0 0
49 256 43 0 0 -0
49 43 256 0 0 0
0 0 0 72 -0 0
0 0 0 -0 3 0
0 -0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
4.8 -0.8 -0.8 0 0 0
-0.8 4.1 -0.5 0 0 0
-0.8 -0.5 4.1 0 0 0
0 0 0 13.9 0 0
0 0 0 0 302.7 0
0 0 0 0 0 302.7
Shear Modulus GV
56 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
30.52
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd(Al2Cu)4 (mp-974729) 0.2769 0.000 3
Pr(Al2Cu)4 (mp-862763) 0.2712 0.000 3
Sm(Al2Cu)4 (mp-16498) 0.2859 0.000 3
Ca(Al2Cu)4 (mp-10877) 0.2684 0.000 3
Ce(Al2Cu)4 (mp-20003) 0.2777 0.000 3
TaBe12 (mp-567842) 0.3120 0.000 2
Be12Pt (mp-571622) 0.2528 0.121 2
Be12Nb (mp-568912) 0.2940 0.000 2
Be12Au (mp-12664) 0.1356 0.114 2
Be12Pd (mp-12666) 0.2592 0.082 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ag
Final Energy/Atom
-3.5605 eV
Corrected Energy
-46.2860 eV
-46.2860 eV = -46.2860 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109313
Submitted by
User remarks:
  • High pressure experimental phase
  • Beryllium silver (12/1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)